24117
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.9256    1.6652    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.6702    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -0.4646   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    1.2603    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.4872    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.2959   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.8091    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.8800   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.3934    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    0.0194   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.4289   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.8738   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -2.5014    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.7294   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.8033    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    2.0952   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    1.6611   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.7778    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.9120   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.0416    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.1055   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -2.5704   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.6428   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.7782    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -3.1844    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -2.4806   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24117

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
226
140
43
179
28
194
159
34
277
263
116
255
6
165
5
189
87
256
51
57
90
275
142
173
16
202
92
40
169
221
168
61
200
67
2
241
9
100
30
20
72
47
239
27
64
224
274
107
53
81
232
164
183
19
83
157
225
276
66
25
252
269
52
230
71
23
33
227
124
245
219
102
4
62
250
162
149
130
272
176
48
82
211
180
70
133
32
196
206
104
121
214
155
185
22
143
21
248
91
154
7
45
270
56
10
24
231
218
251
115
98
41
29
204
120
246
113
242
156
192
3
146
163
75
36
14
223
212
55
208
109
262
86
228
205
190
50
128
11
69
97
188
35
93
249
254
42
17
74
243
266
247
8
119
209
31
199
59
18
114
44
15
244
135
112
129
153
260
101
236
161
13
117
268
73
201
84
138
37
95
147
195
220
167
144
99
258
151
184
233
174
237
240
49
152
127
63
207
123
234
80
118
150
261
94
88
122
235
39
273
217
191
187
181
158
210
215
54
166
108
134
203
222
60
148
197
264
85
137
170
125
267
79
111
96
160
136
141
58
77
131
257
182
12
26
38
238
145
186
105
68
271
126
46
253
171
110
193
177
178
172
198
103
213
89
76
132
265
229
175
216
106
259
65
139

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.66
11 -0.15
12 0.42
13 -0.29
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.08
5 0.34
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 6 7 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00005E35000000E2

>  <PUBCHEM_MMFF94_ENERGY>
49.6648

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11603408424438031048
13027679 85 17620469113183490064
13380535 220 17832707863714305550
13380536 243 18041831921600834925
144361 1 18045499716466247978
14817 1 11912707037100512986
15207287 21 17846212327730541868
15775835 57 18272657809442141161
15881359 60 17683759360193990406
16945 1 18411140259446645329
20645476 183 17822855427912670926
23419403 2 15672291824773704275
23552423 10 18264211301024920971
23559900 14 18271249439086569748
241688 4 17757269275784512178
2748010 2 18192991521988914639
276578 36 17983041984458009441
2897 32 18266182738200630286

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
3.6
2.64
1.17
1.07
2.28
-0.11
-0.45
-0.56
-0.36
0.17
-0.44
-0.41
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.374

>  <PUBCHEM_SHAPE_VOLUME>
154.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
